REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bz1_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.086 176.094 -0.013 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.790 31.823 -0.054 0.000 1.184 2 H N 4.607 123.650 119.070 -0.044 0.000 3.004 2 H HA 0.619 5.176 4.556 0.001 0.000 0.267 2 H C -1.512 173.789 175.328 -0.046 0.000 1.165 2 H CA -0.020 56.004 56.048 -0.040 0.000 1.450 2 H CB 0.651 30.394 29.762 -0.031 0.000 1.488 2 H HN 0.676 nan 8.280 nan 0.000 0.478 3 L N 4.696 125.608 121.223 -0.519 0.000 2.386 3 L HA 0.202 4.542 4.340 0.001 0.000 0.271 3 L C 0.717 177.295 176.870 -0.487 0.000 0.993 3 L CA -0.925 53.624 54.840 -0.485 0.000 0.819 3 L CB 2.322 44.223 42.059 -0.265 0.000 1.294 3 L HN 0.634 nan 8.230 nan 0.000 0.414 4 T N -1.140 113.173 114.554 -0.402 0.000 2.766 4 T HA 0.199 4.550 4.350 0.001 0.000 0.295 4 T C -1.955 172.662 174.700 -0.139 0.000 1.024 4 T CA -1.421 60.557 62.100 -0.204 0.000 1.018 4 T CB 0.777 69.580 68.868 -0.108 0.000 1.002 4 T HN 0.345 nan 8.240 nan 0.000 0.532 5 P HA -0.090 nan 4.420 nan 0.000 0.217 5 P C 1.169 178.428 177.300 -0.068 0.000 1.148 5 P CA 1.078 64.137 63.100 -0.068 0.000 0.828 5 P CB 0.025 31.700 31.700 -0.042 0.000 0.783 6 E N -0.231 119.931 120.200 -0.064 0.000 2.072 6 E HA -0.157 4.193 4.350 0.001 0.000 0.191 6 E C 1.983 178.542 176.600 -0.068 0.000 0.985 6 E CA 1.132 57.499 56.400 -0.054 0.000 0.801 6 E CB -0.742 28.931 29.700 -0.045 0.000 0.750 6 E HN 0.409 nan 8.360 nan 0.000 0.452 7 E N 0.702 120.845 120.200 -0.094 0.000 2.072 7 E HA -0.137 4.213 4.350 0.001 0.000 0.191 7 E C 1.948 178.468 176.600 -0.133 0.000 0.985 7 E CA 0.815 57.145 56.400 -0.117 0.000 0.801 7 E CB -0.022 29.589 29.700 -0.149 0.000 0.750 7 E HN 0.138 nan 8.360 nan 0.000 0.452 8 K N 0.596 120.916 120.400 -0.134 0.000 2.009 8 K HA -0.110 4.210 4.320 0.001 0.000 0.210 8 K C 2.390 178.930 176.600 -0.099 0.000 1.049 8 K CA 1.467 57.674 56.287 -0.134 0.000 0.929 8 K CB -0.205 32.224 32.500 -0.119 0.000 0.714 8 K HN -0.009 nan 8.250 nan 0.000 0.440 9 S N 1.153 116.811 115.700 -0.069 0.000 2.399 9 S HA -0.137 4.333 4.470 0.001 0.000 0.231 9 S C 2.152 176.739 174.600 -0.021 0.000 1.022 9 S CA 1.176 59.352 58.200 -0.039 0.000 0.983 9 S CB -0.218 62.964 63.200 -0.030 0.000 0.803 9 S HN 0.416 nan 8.310 nan 0.000 0.480 10 A N 1.337 124.138 122.820 -0.031 0.000 1.898 10 A HA -0.011 4.310 4.320 0.001 0.000 0.216 10 A C 2.362 179.972 177.584 0.043 0.000 1.181 10 A CA 1.402 53.439 52.037 0.000 0.000 0.620 10 A CB -0.902 18.087 19.000 -0.018 0.000 0.819 10 A HN 0.337 nan 8.150 nan 0.000 0.442 11 V N 0.100 119.982 119.914 -0.054 0.000 2.261 11 V HA -0.246 3.875 4.120 0.001 0.000 0.246 11 V C 2.813 178.961 176.094 0.089 0.000 1.047 11 V CA 2.561 64.780 62.300 -0.136 0.000 1.015 11 V CB -1.362 30.199 31.823 -0.437 0.000 0.642 11 V HN 0.655 nan 8.190 nan 0.000 0.446 12 T N 0.564 115.134 114.554 0.027 0.000 2.720 12 T HA -0.206 4.145 4.350 0.001 0.000 0.268 12 T C 2.039 176.827 174.700 0.146 0.000 1.037 12 T CA 1.651 63.803 62.100 0.086 0.000 1.144 12 T CB -0.550 68.328 68.868 0.017 0.000 0.864 12 T HN 0.561 nan 8.240 nan 0.000 0.444 13 A N 1.295 124.172 122.820 0.095 0.000 1.877 13 A HA 0.049 4.369 4.320 0.001 0.000 0.216 13 A C 2.356 179.986 177.584 0.078 0.000 1.186 13 A CA 1.090 53.171 52.037 0.074 0.000 0.620 13 A CB -0.913 18.111 19.000 0.039 0.000 0.822 13 A HN 0.445 nan 8.150 nan 0.000 0.443 14 L N -1.495 119.786 121.223 0.095 0.000 2.093 14 L HA -0.168 4.172 4.340 0.001 0.000 0.208 14 L C 2.528 179.421 176.870 0.039 0.000 1.085 14 L CA 1.427 56.235 54.840 -0.053 0.000 0.755 14 L CB -0.423 41.603 42.059 -0.056 0.000 0.904 14 L HN 0.789 nan 8.230 nan 0.000 0.435 15 W N 0.798 122.154 121.300 0.093 0.000 2.350 15 W HA -0.173 4.488 4.660 0.001 0.000 0.289 15 W C 1.864 178.448 176.519 0.108 0.000 1.215 15 W CA 1.395 58.829 57.345 0.148 0.000 1.236 15 W CB -0.221 29.355 29.460 0.194 0.000 1.130 15 W HN 0.248 nan 8.180 nan 0.000 0.541 16 G N 0.492 109.383 108.800 0.152 0.000 2.498 16 G HA2 -0.256 3.704 3.960 0.001 0.000 0.219 16 G HA3 -0.256 3.704 3.960 0.001 0.000 0.219 16 G C 1.466 176.370 174.900 0.008 0.000 1.119 16 G CA 0.580 45.722 45.100 0.070 0.000 0.766 16 G HN 0.263 nan 8.290 nan 0.000 0.552 17 K N -0.172 120.236 120.400 0.014 0.000 2.367 17 K HA 0.212 4.533 4.320 0.001 0.000 0.194 17 K C 0.105 176.754 176.600 0.082 0.000 1.027 17 K CA -0.245 56.097 56.287 0.093 0.000 1.075 17 K CB 1.037 33.684 32.500 0.246 0.000 0.845 17 K HN 0.121 nan 8.250 nan 0.000 0.529 18 V N 3.093 122.937 119.914 -0.116 0.000 2.530 18 V HA 0.008 4.128 4.120 0.001 0.000 0.282 18 V C 0.235 176.156 176.094 -0.288 0.000 1.048 18 V CA -0.698 61.424 62.300 -0.297 0.000 0.997 18 V CB 0.948 32.234 31.823 -0.895 0.000 0.987 18 V HN 0.240 nan 8.190 nan 0.000 0.477 19 N N 4.765 123.337 118.700 -0.215 0.000 2.469 19 N HA 0.119 4.859 4.740 0.001 0.000 0.239 19 N C 0.755 176.159 175.510 -0.177 0.000 1.053 19 N CA -0.052 52.910 53.050 -0.148 0.000 0.937 19 N CB 1.545 39.978 38.487 -0.090 0.000 1.163 19 N HN 0.369 nan 8.380 nan 0.000 0.509 20 V N 3.070 122.894 119.914 -0.151 0.000 2.332 20 V HA -0.237 3.883 4.120 0.001 0.000 0.248 20 V C 1.524 177.598 176.094 -0.034 0.000 1.055 20 V CA 1.730 63.984 62.300 -0.077 0.000 1.038 20 V CB -0.346 31.511 31.823 0.057 0.000 0.651 20 V HN 0.568 nan 8.190 nan 0.000 0.450 21 D N -0.449 119.935 120.400 -0.026 0.000 2.097 21 D HA -0.171 4.469 4.640 0.001 0.000 0.195 21 D C 2.196 178.475 176.300 -0.036 0.000 0.989 21 D CA 1.541 55.532 54.000 -0.016 0.000 0.827 21 D CB -0.203 40.592 40.800 -0.008 0.000 0.966 21 D HN 0.631 nan 8.370 nan 0.000 0.456 22 E N 0.614 120.782 120.200 -0.054 0.000 2.031 22 E HA -0.149 4.202 4.350 0.001 0.000 0.193 22 E C 2.084 178.631 176.600 -0.088 0.000 0.994 22 E CA 1.025 57.393 56.400 -0.053 0.000 0.800 22 E CB 0.043 29.720 29.700 -0.038 0.000 0.752 22 E HN -0.001 nan 8.360 nan 0.000 0.447 23 V N 1.025 120.838 119.914 -0.169 0.000 2.490 23 V HA -0.205 3.915 4.120 0.001 0.000 0.250 23 V C 2.416 178.434 176.094 -0.127 0.000 1.061 23 V CA 1.836 63.992 62.300 -0.240 0.000 1.064 23 V CB -0.946 30.662 31.823 -0.359 0.000 0.670 23 V HN 0.524 nan 8.190 nan 0.000 0.461 24 G N 0.207 108.963 108.800 -0.074 0.000 2.433 24 G HA2 -0.171 3.789 3.960 0.001 0.000 0.216 24 G HA3 -0.171 3.789 3.960 0.001 0.000 0.216 24 G C 1.653 176.530 174.900 -0.038 0.000 1.186 24 G CA 0.932 46.010 45.100 -0.037 0.000 0.779 24 G HN 0.570 nan 8.290 nan 0.000 0.543 25 G N 0.184 108.964 108.800 -0.033 0.000 2.440 25 G HA2 -0.162 3.799 3.960 0.001 0.000 0.218 25 G HA3 -0.162 3.799 3.960 0.001 0.000 0.218 25 G C 1.661 176.543 174.900 -0.028 0.000 1.154 25 G CA 1.135 46.220 45.100 -0.024 0.000 0.767 25 G HN 0.382 nan 8.290 nan 0.000 0.552 26 E N 0.615 120.794 120.200 -0.035 0.000 2.051 26 E HA -0.075 4.275 4.350 0.001 0.000 0.192 26 E C 2.989 179.565 176.600 -0.041 0.000 0.991 26 E CA 1.060 57.443 56.400 -0.028 0.000 0.799 26 E CB -0.323 29.367 29.700 -0.018 0.000 0.748 26 E HN 0.326 nan 8.360 nan 0.000 0.449 27 A N 0.986 123.772 122.820 -0.056 0.000 1.898 27 A HA -0.158 4.162 4.320 0.001 0.000 0.216 27 A C 2.232 179.796 177.584 -0.032 0.000 1.181 27 A CA 1.170 53.176 52.037 -0.053 0.000 0.620 27 A CB -0.596 18.358 19.000 -0.076 0.000 0.819 27 A HN 0.248 nan 8.150 nan 0.000 0.442 28 L N -0.125 121.080 121.223 -0.031 0.000 2.093 28 L HA 0.046 4.386 4.340 0.001 0.000 0.208 28 L C 2.424 179.270 176.870 -0.040 0.000 1.085 28 L CA 2.022 56.847 54.840 -0.025 0.000 0.755 28 L CB -0.811 41.237 42.059 -0.019 0.000 0.904 28 L HN 0.315 nan 8.230 nan 0.000 0.435 29 G N -0.944 107.833 108.800 -0.038 0.000 2.421 29 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 29 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 29 G C 1.776 176.647 174.900 -0.049 0.000 1.171 29 G CA 0.679 45.755 45.100 -0.040 0.000 0.775 29 G HN 0.328 nan 8.290 nan 0.000 0.543 30 R N -0.653 119.817 120.500 -0.050 0.000 2.096 30 R HA 0.007 4.347 4.340 0.001 0.000 0.235 30 R C 2.496 178.754 176.300 -0.070 0.000 1.127 30 R CA 1.009 57.066 56.100 -0.070 0.000 0.968 30 R CB -0.429 29.830 30.300 -0.068 0.000 0.861 30 R HN 0.380 nan 8.270 nan 0.000 0.440 31 L N 0.712 121.924 121.223 -0.018 0.000 2.012 31 L HA -0.176 4.164 4.340 0.001 0.000 0.210 31 L C 1.768 178.625 176.870 -0.022 0.000 1.073 31 L CA 1.718 56.582 54.840 0.040 0.000 0.748 31 L CB -0.337 41.762 42.059 0.066 0.000 0.891 31 L HN 0.072 nan 8.230 nan 0.000 0.431 32 L N -1.458 119.743 121.223 -0.037 0.000 2.275 32 L HA -0.092 4.249 4.340 0.001 0.000 0.215 32 L C 2.259 179.081 176.870 -0.080 0.000 1.119 32 L CA 1.025 55.840 54.840 -0.041 0.000 0.790 32 L CB -0.690 41.353 42.059 -0.026 0.000 0.919 32 L HN 0.114 nan 8.230 nan 0.000 0.443 33 V N -1.990 117.862 119.914 -0.104 0.000 2.379 33 V HA -0.125 3.996 4.120 0.001 0.000 0.243 33 V C 2.231 178.200 176.094 -0.209 0.000 1.035 33 V CA 1.071 63.297 62.300 -0.123 0.000 1.035 33 V CB 0.046 31.806 31.823 -0.105 0.000 0.673 33 V HN 0.162 nan 8.190 nan 0.000 0.457 34 V N -1.365 118.356 119.914 -0.322 0.000 2.453 34 V HA -0.109 4.012 4.120 0.001 0.000 0.247 34 V C 0.718 176.295 176.094 -0.862 0.000 1.048 34 V CA 1.323 63.265 62.300 -0.597 0.000 1.049 34 V CB -0.547 30.833 31.823 -0.739 0.000 0.672 34 V HN 0.602 nan 8.190 nan 0.000 0.457 35 Y N -0.001 120.054 120.300 -0.409 0.000 2.748 35 Y HA 0.403 4.953 4.550 0.001 0.000 0.359 35 Y C -1.768 173.619 175.900 -0.856 0.000 1.030 35 Y CA -3.093 54.415 58.100 -0.988 0.000 1.169 35 Y CB 0.426 38.205 38.460 -1.135 0.000 1.127 35 Y HN 0.145 nan 8.280 nan 0.000 0.644 36 P HA -0.202 nan 4.420 nan 0.000 0.220 36 P C 1.269 178.578 177.300 0.016 0.000 1.144 36 P CA 1.581 64.629 63.100 -0.086 0.000 0.800 36 P CB -0.080 31.637 31.700 0.028 0.000 0.772 37 W N 0.893 122.246 121.300 0.089 0.000 2.421 37 W HA -0.117 4.543 4.660 0.000 0.000 0.270 37 W C 1.604 178.151 176.519 0.046 0.000 1.233 37 W CA 1.576 58.945 57.345 0.041 0.000 1.226 37 W CB -2.551 26.928 29.460 0.031 0.000 1.121 37 W HN -0.025 nan 8.180 nan 0.000 0.579 38 T N -1.565 112.941 114.554 -0.081 0.000 3.051 38 T HA -0.141 4.210 4.350 0.001 0.000 0.269 38 T C 1.496 176.353 174.700 0.261 0.000 1.127 38 T CA 1.366 63.539 62.100 0.123 0.000 1.107 38 T CB -0.518 68.398 68.868 0.080 0.000 0.898 38 T HN 0.488 nan 8.240 nan 0.000 0.517 39 Q N 0.951 120.842 119.800 0.151 0.000 2.437 39 Q HA -0.039 4.301 4.340 0.001 0.000 0.210 39 Q C 2.537 178.554 176.000 0.029 0.000 0.972 39 Q CA 0.777 56.698 55.803 0.196 0.000 0.903 39 Q CB -0.270 28.529 28.738 0.102 0.000 0.967 39 Q HN 0.748 nan 8.270 nan 0.000 0.486 40 R N 0.084 120.488 120.500 -0.161 0.000 2.170 40 R HA -0.157 4.184 4.340 0.001 0.000 0.242 40 R C 0.967 176.899 176.300 -0.613 0.000 1.145 40 R CA 1.501 57.362 56.100 -0.399 0.000 0.984 40 R CB -0.405 29.589 30.300 -0.509 0.000 0.869 40 R HN 0.200 nan 8.270 nan 0.000 0.455 41 F N -0.286 119.376 119.950 -0.480 0.000 2.743 41 F HA 0.214 4.742 4.527 0.001 0.000 0.297 41 F C 0.664 175.835 175.800 -1.048 0.000 1.131 41 F CA 0.103 57.600 58.000 -0.838 0.000 1.426 41 F CB 0.241 38.469 39.000 -1.286 0.000 1.116 41 F HN -0.109 nan 8.300 nan 0.000 0.583 42 F N -0.312 119.493 119.950 -0.241 0.000 2.708 42 F HA 0.240 4.768 4.527 0.001 0.000 0.300 42 F C 1.417 177.048 175.800 -0.282 0.000 1.118 42 F CA -0.801 56.851 58.000 -0.579 0.000 1.307 42 F CB -0.865 37.671 39.000 -0.772 0.000 0.986 42 F HN -0.019 nan 8.300 nan 0.000 0.522 43 E N 0.233 120.410 120.200 -0.039 0.000 2.209 43 E HA -0.187 4.163 4.350 0.001 0.000 0.196 43 E C 2.162 178.826 176.600 0.107 0.000 0.993 43 E CA 1.546 57.965 56.400 0.033 0.000 0.819 43 E CB -0.106 29.590 29.700 -0.005 0.000 0.745 43 E HN 0.391 nan 8.360 nan 0.000 0.477 44 S N 0.089 115.877 115.700 0.146 0.000 2.555 44 S HA -0.048 4.422 4.470 0.001 0.000 0.230 44 S C 1.421 176.262 174.600 0.402 0.000 0.978 44 S CA 0.177 58.520 58.200 0.238 0.000 0.934 44 S CB -0.201 63.135 63.200 0.228 0.000 0.766 44 S HN 0.085 nan 8.310 nan 0.000 0.533 45 F N 2.716 122.733 119.950 0.111 0.000 2.661 45 F HA 0.377 4.904 4.527 0.001 0.000 0.298 45 F C 1.990 177.825 175.800 0.059 0.000 1.137 45 F CA -0.289 57.766 58.000 0.092 0.000 1.454 45 F CB -0.875 38.192 39.000 0.113 0.000 1.103 45 F HN 0.520 nan 8.300 nan 0.000 0.577 46 G N -0.150 108.789 108.800 0.232 0.000 2.513 46 G HA2 -0.239 3.721 3.960 0.001 0.000 0.227 46 G HA3 -0.239 3.721 3.960 0.001 0.000 0.227 46 G C -0.815 174.154 174.900 0.115 0.000 1.176 46 G CA -0.350 44.829 45.100 0.132 0.000 0.967 46 G HN 0.129 nan 8.290 nan 0.000 0.587 47 D N 1.370 121.819 120.400 0.083 0.000 2.346 47 D HA 0.455 5.095 4.640 0.001 0.000 0.260 47 D C 1.107 177.448 176.300 0.068 0.000 1.252 47 D CA 0.198 54.236 54.000 0.063 0.000 0.895 47 D CB 0.113 40.938 40.800 0.042 0.000 1.097 47 D HN 0.455 nan 8.370 nan 0.000 0.489 48 L N 3.101 124.362 121.223 0.063 0.000 3.289 48 L HA 0.078 4.418 4.340 0.001 0.000 0.291 48 L C 1.835 178.725 176.870 0.035 0.000 1.279 48 L CA -0.191 54.682 54.840 0.055 0.000 1.025 48 L CB 0.245 42.347 42.059 0.073 0.000 1.413 48 L HN 0.339 nan 8.230 nan 0.000 0.593 49 S N -0.945 114.773 115.700 0.029 0.000 2.402 49 S HA -0.041 4.429 4.470 0.001 0.000 0.229 49 S C 1.014 175.621 174.600 0.012 0.000 1.021 49 S CA 1.059 59.272 58.200 0.021 0.000 0.974 49 S CB -0.256 62.955 63.200 0.019 0.000 0.800 49 S HN 0.515 nan 8.310 nan 0.000 0.484 50 T N -3.758 110.800 114.554 0.008 0.000 2.841 50 T HA 0.585 4.935 4.350 0.001 0.000 0.296 50 T C -2.818 171.878 174.700 -0.007 0.000 1.166 50 T CA -1.606 60.493 62.100 -0.001 0.000 1.007 50 T CB 1.280 70.146 68.868 -0.002 0.000 1.253 50 T HN -0.209 nan 8.240 nan 0.000 0.511 51 P HA -0.047 nan 4.420 nan 0.000 0.215 51 P C 1.026 178.314 177.300 -0.020 0.000 1.153 51 P CA 1.054 64.138 63.100 -0.027 0.000 0.853 51 P CB -0.002 31.676 31.700 -0.036 0.000 0.788 52 D N -0.790 119.601 120.400 -0.016 0.000 2.117 52 D HA -0.122 4.518 4.640 0.001 0.000 0.197 52 D C 1.992 178.288 176.300 -0.006 0.000 0.987 52 D CA 1.633 55.625 54.000 -0.012 0.000 0.829 52 D CB -0.611 40.183 40.800 -0.011 0.000 0.961 52 D HN 0.055 nan 8.370 nan 0.000 0.460 53 A N 0.562 123.382 122.820 -0.001 0.000 1.930 53 A HA -0.100 4.220 4.320 0.001 0.000 0.217 53 A C 2.550 180.142 177.584 0.013 0.000 1.175 53 A CA 1.042 53.084 52.037 0.008 0.000 0.627 53 A CB -0.611 18.398 19.000 0.014 0.000 0.815 53 A HN 0.134 nan 8.150 nan 0.000 0.443 54 V N 0.182 120.101 119.914 0.008 0.000 2.261 54 V HA -0.285 3.836 4.120 0.001 0.000 0.246 54 V C 2.668 178.763 176.094 0.001 0.000 1.047 54 V CA 2.021 64.327 62.300 0.010 0.000 1.015 54 V CB -0.737 31.084 31.823 -0.004 0.000 0.642 54 V HN 0.501 nan 8.190 nan 0.000 0.446 55 M N 0.706 120.300 119.600 -0.010 0.000 2.213 55 M HA -0.064 4.416 4.480 0.001 0.000 0.263 55 M C 2.153 178.448 176.300 -0.010 0.000 1.062 55 M CA 2.013 57.305 55.300 -0.014 0.000 1.105 55 M CB -1.706 30.882 32.600 -0.020 0.000 1.385 55 M HN 0.463 nan 8.290 nan 0.000 0.417 56 G N 0.004 108.800 108.800 -0.006 0.000 2.880 56 G HA2 -0.092 3.868 3.960 0.001 0.000 0.209 56 G HA3 -0.092 3.868 3.960 0.001 0.000 0.209 56 G C 0.678 175.575 174.900 -0.006 0.000 1.157 56 G CA -0.222 44.874 45.100 -0.007 0.000 0.779 56 G HN 0.395 nan 8.290 nan 0.000 0.539 57 N N 1.509 120.210 118.700 0.001 0.000 2.431 57 N HA 0.085 4.825 4.740 0.001 0.000 0.265 57 N C -1.090 174.404 175.510 -0.026 0.000 1.184 57 N CA -1.559 51.492 53.050 0.001 0.000 0.943 57 N CB 2.057 40.567 38.487 0.037 0.000 1.080 57 N HN -0.006 nan 8.380 nan 0.000 0.477 58 P HA -0.106 nan 4.420 nan 0.000 0.220 58 P C 0.596 177.821 177.300 -0.125 0.000 1.148 58 P CA 1.258 64.318 63.100 -0.066 0.000 0.803 58 P CB 0.567 32.232 31.700 -0.058 0.000 0.782 59 K N -0.330 119.945 120.400 -0.208 0.000 2.062 59 K HA -0.026 4.294 4.320 0.001 0.000 0.205 59 K C 2.177 178.510 176.600 -0.444 0.000 1.051 59 K CA 0.811 56.789 56.287 -0.514 0.000 0.941 59 K CB -0.779 31.223 32.500 -0.830 0.000 0.719 59 K HN -0.087 nan 8.250 nan 0.000 0.440 60 V N 1.836 121.681 119.914 -0.115 0.000 2.261 60 V HA -0.309 3.811 4.120 0.001 0.000 0.246 60 V C 1.938 178.048 176.094 0.026 0.000 1.047 60 V CA 1.814 64.162 62.300 0.080 0.000 1.015 60 V CB -0.385 31.481 31.823 0.071 0.000 0.642 60 V HN 0.290 nan 8.190 nan 0.000 0.446 61 K N 0.362 120.752 120.400 -0.016 0.000 2.044 61 K HA -0.201 4.119 4.320 0.001 0.000 0.210 61 K C 2.296 178.890 176.600 -0.010 0.000 1.049 61 K CA 1.684 57.961 56.287 -0.016 0.000 0.927 61 K CB -0.527 31.958 32.500 -0.025 0.000 0.713 61 K HN 0.484 nan 8.250 nan 0.000 0.443 62 A N 0.917 123.719 122.820 -0.031 0.000 1.902 62 A HA -0.230 4.090 4.320 0.001 0.000 0.217 62 A C 1.995 179.613 177.584 0.056 0.000 1.181 62 A CA 1.887 53.918 52.037 -0.010 0.000 0.623 62 A CB -0.742 18.224 19.000 -0.058 0.000 0.818 62 A HN 0.383 nan 8.150 nan 0.000 0.443 63 H N -0.408 118.661 119.070 -0.002 0.000 2.389 63 H HA 0.022 4.579 4.556 0.001 0.000 0.299 63 H C 2.158 177.541 175.328 0.091 0.000 1.081 63 H CA 1.574 57.691 56.048 0.115 0.000 1.345 63 H CB -0.520 29.420 29.762 0.297 0.000 1.393 63 H HN 0.346 nan 8.280 nan 0.000 0.520 64 G N 0.379 109.192 108.800 0.022 0.000 2.422 64 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 64 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 64 G C 1.576 176.457 174.900 -0.033 0.000 1.146 64 G CA 0.808 45.886 45.100 -0.035 0.000 0.769 64 G HN 0.401 nan 8.290 nan 0.000 0.547 65 K N 0.258 120.653 120.400 -0.008 0.000 2.057 65 K HA -0.026 4.294 4.320 0.001 0.000 0.206 65 K C 2.400 179.017 176.600 0.028 0.000 1.050 65 K CA 1.179 57.475 56.287 0.016 0.000 0.935 65 K CB -0.130 32.382 32.500 0.020 0.000 0.715 65 K HN 0.254 nan 8.250 nan 0.000 0.439 66 K N 1.204 121.604 120.400 -0.000 0.000 2.026 66 K HA -0.135 4.185 4.320 0.001 0.000 0.208 66 K C 2.048 178.650 176.600 0.003 0.000 1.048 66 K CA 1.276 57.569 56.287 0.010 0.000 0.929 66 K CB -0.012 32.498 32.500 0.016 0.000 0.713 66 K HN -0.074 nan 8.250 nan 0.000 0.439 67 V N 1.834 121.685 119.914 -0.105 0.000 2.261 67 V HA -0.259 3.862 4.120 0.001 0.000 0.246 67 V C 2.396 178.548 176.094 0.096 0.000 1.047 67 V CA 1.481 63.758 62.300 -0.038 0.000 1.015 67 V CB -0.344 31.398 31.823 -0.136 0.000 0.642 67 V HN 0.418 nan 8.190 nan 0.000 0.446 68 L N 0.301 121.579 121.223 0.091 0.000 2.201 68 L HA -0.063 4.277 4.340 0.001 0.000 0.212 68 L C 2.451 179.511 176.870 0.316 0.000 1.105 68 L CA 1.822 56.788 54.840 0.208 0.000 0.775 68 L CB -1.242 40.904 42.059 0.144 0.000 0.913 68 L HN 0.507 nan 8.230 nan 0.000 0.440 69 G N -0.738 108.191 108.800 0.215 0.000 2.408 69 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 69 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 69 G C 1.734 176.764 174.900 0.217 0.000 1.150 69 G CA 0.748 45.976 45.100 0.213 0.000 0.776 69 G HN 0.483 nan 8.290 nan 0.000 0.542 70 A N 0.559 123.507 122.820 0.214 0.000 1.877 70 A HA 0.069 4.389 4.320 0.001 0.000 0.216 70 A C 2.152 179.921 177.584 0.308 0.000 1.186 70 A CA 1.532 53.707 52.037 0.229 0.000 0.620 70 A CB -0.608 18.549 19.000 0.260 0.000 0.822 70 A HN 0.403 nan 8.150 nan 0.000 0.443 71 F N 0.933 120.991 119.950 0.180 0.000 2.091 71 F HA -0.209 4.318 4.527 0.000 0.000 0.299 71 F C 2.722 178.537 175.800 0.026 0.000 1.103 71 F CA 2.044 60.117 58.000 0.121 0.000 1.228 71 F CB -0.468 38.554 39.000 0.036 0.000 0.984 71 F HN 0.237 nan 8.300 nan 0.000 0.477 72 S N 0.022 115.872 115.700 0.250 0.000 2.359 72 S HA -0.231 4.240 4.470 0.001 0.000 0.224 72 S C 1.793 176.379 174.600 -0.024 0.000 1.035 72 S CA 1.904 60.185 58.200 0.136 0.000 1.018 72 S CB -0.661 62.867 63.200 0.547 0.000 0.876 72 S HN 0.534 nan 8.310 nan 0.000 0.448 73 D N 0.560 120.985 120.400 0.041 0.000 2.178 73 D HA -0.010 4.630 4.640 0.001 0.000 0.202 73 D C 2.057 178.326 176.300 -0.052 0.000 0.974 73 D CA 1.138 55.141 54.000 0.003 0.000 0.841 73 D CB -0.983 39.839 40.800 0.035 0.000 0.953 73 D HN 0.556 nan 8.370 nan 0.000 0.478 74 G N 0.690 109.431 108.800 -0.099 0.000 2.448 74 G HA2 -0.193 3.767 3.960 0.001 0.000 0.219 74 G HA3 -0.193 3.767 3.960 0.001 0.000 0.219 74 G C 1.532 176.307 174.900 -0.208 0.000 1.127 74 G CA 0.095 45.126 45.100 -0.114 0.000 0.766 74 G HN 0.165 nan 8.290 nan 0.000 0.552 75 L N 1.102 122.103 121.223 -0.370 0.000 2.265 75 L HA 0.139 4.479 4.340 0.001 0.000 0.215 75 L C 2.990 179.665 176.870 -0.326 0.000 1.117 75 L CA 1.239 55.824 54.840 -0.425 0.000 0.782 75 L CB -0.616 41.098 42.059 -0.575 0.000 0.914 75 L HN 0.284 nan 8.230 nan 0.000 0.441 76 A N -2.056 120.547 122.820 -0.362 0.000 2.119 76 A HA -0.083 4.237 4.320 0.001 0.000 0.216 76 A C 0.850 177.991 177.584 -0.738 0.000 1.152 76 A CA 0.682 52.409 52.037 -0.517 0.000 0.708 76 A CB -0.703 17.935 19.000 -0.604 0.000 0.805 76 A HN 0.599 nan 8.150 nan 0.000 0.460 77 H N -1.225 117.752 119.070 -0.156 0.000 2.528 77 H HA 0.305 4.861 4.556 0.001 0.000 0.256 77 H C 0.737 175.986 175.328 -0.131 0.000 1.204 77 H CA -0.659 55.304 56.048 -0.142 0.000 0.955 77 H CB 0.463 30.121 29.762 -0.173 0.000 1.817 77 H HN 0.159 nan 8.280 nan 0.000 0.579 78 L N 0.674 121.840 121.223 -0.095 0.000 2.129 78 L HA -0.183 4.157 4.340 0.001 0.000 0.212 78 L C 1.311 178.144 176.870 -0.062 0.000 1.087 78 L CA 1.661 56.438 54.840 -0.104 0.000 0.757 78 L CB -0.278 41.690 42.059 -0.151 0.000 0.896 78 L HN 0.470 nan 8.230 nan 0.000 0.434 79 D N -1.535 118.839 120.400 -0.043 0.000 2.323 79 D HA -0.052 4.589 4.640 0.001 0.000 0.209 79 D C 0.815 177.105 176.300 -0.016 0.000 0.973 79 D CA 0.527 54.511 54.000 -0.027 0.000 0.874 79 D CB 0.039 40.825 40.800 -0.024 0.000 0.930 79 D HN 0.229 nan 8.370 nan 0.000 0.521 80 N N 0.071 118.768 118.700 -0.005 0.000 2.646 80 N HA 0.124 4.865 4.740 0.001 0.000 0.303 80 N C 0.705 176.198 175.510 -0.029 0.000 1.921 80 N CA -0.031 53.004 53.050 -0.025 0.000 0.872 80 N CB 0.010 38.475 38.487 -0.037 0.000 1.327 80 N HN -0.090 nan 8.380 nan 0.000 0.492 81 L N 0.042 121.267 121.223 0.002 0.000 2.056 81 L HA -0.037 4.303 4.340 0.001 0.000 0.207 81 L C 2.106 179.040 176.870 0.106 0.000 1.078 81 L CA 0.971 55.865 54.840 0.089 0.000 0.749 81 L CB -0.117 42.007 42.059 0.108 0.000 0.901 81 L HN 0.305 nan 8.230 nan 0.000 0.433 82 K N 0.053 120.450 120.400 -0.005 0.000 2.057 82 K HA -0.136 4.184 4.320 0.001 0.000 0.207 82 K C 2.121 178.718 176.600 -0.005 0.000 1.049 82 K CA 1.349 57.601 56.287 -0.059 0.000 0.931 82 K CB -0.408 31.920 32.500 -0.286 0.000 0.714 82 K HN 0.411 nan 8.250 nan 0.000 0.440 83 G N 0.445 109.217 108.800 -0.047 0.000 2.404 83 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 83 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 83 G C 1.469 176.295 174.900 -0.124 0.000 1.174 83 G CA 1.212 46.273 45.100 -0.066 0.000 0.780 83 G HN 0.219 nan 8.290 nan 0.000 0.537 84 T N 0.798 115.222 114.554 -0.217 0.000 2.788 84 T HA -0.064 4.286 4.350 0.001 0.000 0.268 84 T C 1.535 175.926 174.700 -0.514 0.000 1.044 84 T CA 0.924 62.753 62.100 -0.452 0.000 1.139 84 T CB -0.245 68.252 68.868 -0.619 0.000 0.867 84 T HN 0.240 nan 8.240 nan 0.000 0.454 85 F N 0.323 120.229 119.950 -0.073 0.000 2.653 85 F HA 0.559 5.086 4.527 0.001 0.000 0.304 85 F C 1.954 177.754 175.800 0.000 0.000 1.092 85 F CA -0.827 57.142 58.000 -0.051 0.000 1.279 85 F CB -0.438 38.508 39.000 -0.089 0.000 1.044 85 F HN 0.064 nan 8.300 nan 0.000 0.564 86 A N 0.099 122.999 122.820 0.134 0.000 1.883 86 A HA -0.193 4.127 4.320 0.001 0.000 0.217 86 A C 2.291 179.945 177.584 0.118 0.000 1.186 86 A CA 2.601 54.725 52.037 0.145 0.000 0.624 86 A CB -1.128 17.934 19.000 0.104 0.000 0.822 86 A HN 0.309 nan 8.150 nan 0.000 0.444 87 T N 0.285 114.884 114.554 0.076 0.000 2.821 87 T HA -0.039 4.312 4.350 0.001 0.000 0.267 87 T C 1.802 176.570 174.700 0.113 0.000 1.046 87 T CA 1.303 63.443 62.100 0.067 0.000 1.139 87 T CB -0.328 68.559 68.868 0.032 0.000 0.871 87 T HN 0.328 nan 8.240 nan 0.000 0.454 88 L N 0.901 122.221 121.223 0.162 0.000 2.141 88 L HA -0.085 4.256 4.340 0.001 0.000 0.209 88 L C 2.883 179.936 176.870 0.306 0.000 1.094 88 L CA 0.891 55.887 54.840 0.260 0.000 0.763 88 L CB -0.479 41.766 42.059 0.311 0.000 0.908 88 L HN 0.306 nan 8.230 nan 0.000 0.437 89 S N -0.085 115.744 115.700 0.215 0.000 2.356 89 S HA -0.221 4.250 4.470 0.001 0.000 0.223 89 S C 1.796 176.488 174.600 0.153 0.000 1.032 89 S CA 1.544 59.881 58.200 0.228 0.000 1.005 89 S CB -0.084 63.261 63.200 0.241 0.000 0.867 89 S HN 0.446 nan 8.310 nan 0.000 0.449 90 E N 0.377 120.637 120.200 0.100 0.000 2.077 90 E HA -0.166 4.184 4.350 0.001 0.000 0.193 90 E C 2.131 178.723 176.600 -0.014 0.000 0.989 90 E CA 1.363 57.779 56.400 0.026 0.000 0.800 90 E CB -0.348 29.373 29.700 0.036 0.000 0.746 90 E HN 0.458 nan 8.360 nan 0.000 0.452 91 L N 0.729 121.975 121.223 0.038 0.000 2.012 91 L HA -0.217 4.123 4.340 0.001 0.000 0.210 91 L C 2.040 178.855 176.870 -0.091 0.000 1.073 91 L CA 2.031 56.856 54.840 -0.024 0.000 0.748 91 L CB -0.403 41.655 42.059 -0.001 0.000 0.891 91 L HN 0.090 nan 8.230 nan 0.000 0.431 92 H N -2.041 117.018 119.070 -0.019 0.000 2.421 92 H HA -0.172 4.385 4.556 0.001 0.000 0.298 92 H C 2.342 177.578 175.328 -0.155 0.000 1.087 92 H CA 1.752 57.822 56.048 0.036 0.000 1.330 92 H CB -0.459 29.513 29.762 0.350 0.000 1.388 92 H HN 0.588 nan 8.280 nan 0.000 0.526 93 C N 0.290 119.346 119.300 -0.407 0.000 2.587 93 C HA -0.080 4.381 4.460 0.001 0.000 0.282 93 C C 2.286 177.030 174.990 -0.409 0.000 1.277 93 C CA 0.941 59.470 59.018 -0.816 0.000 1.702 93 C CB -0.445 26.513 27.740 -1.304 0.000 2.113 93 C HN 0.524 nan 8.230 nan 0.000 0.490 94 D N 0.461 120.687 120.400 -0.289 0.000 2.144 94 D HA -0.052 4.589 4.640 0.001 0.000 0.200 94 D C 2.208 178.345 176.300 -0.271 0.000 0.978 94 D CA 1.185 55.084 54.000 -0.169 0.000 0.833 94 D CB -0.245 40.536 40.800 -0.032 0.000 0.961 94 D HN 0.496 nan 8.370 nan 0.000 0.470 95 K N -0.144 120.047 120.400 -0.349 0.000 2.262 95 K HA 0.233 4.554 4.320 0.001 0.000 0.200 95 K C 2.226 178.485 176.600 -0.568 0.000 1.058 95 K CA 0.115 56.189 56.287 -0.355 0.000 0.974 95 K CB -0.029 32.375 32.500 -0.159 0.000 0.910 95 K HN 0.169 nan 8.250 nan 0.000 0.484 96 L N 0.469 121.398 121.223 -0.490 0.000 2.375 96 L HA 0.088 4.429 4.340 0.001 0.000 0.215 96 L C -0.224 176.505 176.870 -0.234 0.000 1.108 96 L CA 0.194 54.842 54.840 -0.320 0.000 0.830 96 L CB -0.599 41.297 42.059 -0.272 0.000 0.959 96 L HN 0.319 nan 8.230 nan 0.000 0.457 97 H N -0.896 118.204 119.070 0.051 0.000 2.756 97 H HA -0.097 4.459 4.556 0.001 0.000 0.315 97 H C -0.389 175.082 175.328 0.238 0.000 1.210 97 H CA 0.127 56.246 56.048 0.119 0.000 1.150 97 H CB -2.189 27.636 29.762 0.105 0.000 1.463 97 H HN 0.089 nan 8.280 nan 0.000 0.427 98 V N 1.509 121.549 119.914 0.209 0.000 2.364 98 V HA 0.052 4.172 4.120 0.001 0.000 0.272 98 V C 0.973 177.132 176.094 0.109 0.000 1.036 98 V CA -0.596 61.732 62.300 0.046 0.000 0.880 98 V CB 1.787 33.497 31.823 -0.189 0.000 0.991 98 V HN 0.294 nan 8.190 nan 0.000 0.460 99 D N 7.734 128.191 120.400 0.094 0.000 2.450 99 D HA 0.086 4.727 4.640 0.001 0.000 0.247 99 D C -1.537 174.517 176.300 -0.410 0.000 1.162 99 D CA -1.698 52.271 54.000 -0.052 0.000 0.879 99 D CB 1.825 42.648 40.800 0.037 0.000 1.163 99 D HN 0.233 nan 8.370 nan 0.000 0.472 100 P HA -0.117 nan 4.420 nan 0.000 0.226 100 P C 0.910 177.909 177.300 -0.502 0.000 1.146 100 P CA 0.616 63.245 63.100 -0.786 0.000 0.773 100 P CB 0.308 31.698 31.700 -0.518 0.000 0.772 101 E N 0.530 120.550 120.200 -0.300 0.000 2.209 101 E HA -0.201 4.150 4.350 0.001 0.000 0.196 101 E C 1.484 177.981 176.600 -0.171 0.000 0.993 101 E CA 1.477 57.783 56.400 -0.157 0.000 0.819 101 E CB -1.095 28.563 29.700 -0.069 0.000 0.745 101 E HN 0.277 nan 8.360 nan 0.000 0.477 102 N N -0.983 117.549 118.700 -0.279 0.000 2.166 102 N HA -0.138 4.602 4.740 0.001 0.000 0.186 102 N C 1.192 176.619 175.510 -0.138 0.000 1.019 102 N CA 1.305 54.228 53.050 -0.211 0.000 0.856 102 N CB -0.220 38.110 38.487 -0.261 0.000 0.993 102 N HN 0.156 nan 8.380 nan 0.000 0.426 103 F N 0.935 120.851 119.950 -0.056 0.000 2.171 103 F HA -0.011 4.516 4.527 0.000 0.000 0.300 103 F C 2.200 177.963 175.800 -0.062 0.000 1.090 103 F CA 0.787 58.740 58.000 -0.078 0.000 1.293 103 F CB -0.599 38.326 39.000 -0.125 0.000 1.013 103 F HN -0.067 nan 8.300 nan 0.000 0.486 104 R N 0.160 120.706 120.500 0.077 0.000 2.073 104 R HA -0.036 4.304 4.340 0.001 0.000 0.229 104 R C 2.246 178.540 176.300 -0.009 0.000 1.120 104 R CA 0.951 57.069 56.100 0.032 0.000 0.967 104 R CB -0.624 29.676 30.300 -0.000 0.000 0.862 104 R HN 0.265 nan 8.270 nan 0.000 0.436 105 L N 0.280 121.459 121.223 -0.074 0.000 2.017 105 L HA -0.197 4.144 4.340 0.001 0.000 0.208 105 L C 2.327 179.180 176.870 -0.030 0.000 1.073 105 L CA 0.885 55.625 54.840 -0.167 0.000 0.745 105 L CB -0.520 41.324 42.059 -0.357 0.000 0.894 105 L HN 0.197 nan 8.230 nan 0.000 0.432 106 L N 0.326 121.560 121.223 0.019 0.000 2.046 106 L HA -0.077 4.263 4.340 0.001 0.000 0.208 106 L C 2.364 179.247 176.870 0.022 0.000 1.077 106 L CA 2.094 56.960 54.840 0.043 0.000 0.747 106 L CB -1.042 41.061 42.059 0.073 0.000 0.896 106 L HN 0.141 nan 8.230 nan 0.000 0.432 107 G N -0.667 108.155 108.800 0.037 0.000 2.440 107 G HA2 -0.320 3.641 3.960 0.001 0.000 0.218 107 G HA3 -0.320 3.641 3.960 0.001 0.000 0.218 107 G C 1.439 176.374 174.900 0.058 0.000 1.154 107 G CA 0.895 46.022 45.100 0.044 0.000 0.767 107 G HN 0.462 nan 8.290 nan 0.000 0.552 108 N N 0.274 119.011 118.700 0.062 0.000 2.188 108 N HA -0.078 4.662 4.740 0.001 0.000 0.184 108 N C 2.320 177.881 175.510 0.086 0.000 1.018 108 N CA 0.976 54.078 53.050 0.086 0.000 0.858 108 N CB -0.422 38.118 38.487 0.089 0.000 0.989 108 N HN 0.199 nan 8.380 nan 0.000 0.426 109 V N 1.408 121.374 119.914 0.086 0.000 2.427 109 V HA -0.152 3.968 4.120 0.001 0.000 0.248 109 V C 2.345 178.440 176.094 0.001 0.000 1.051 109 V CA 0.860 63.199 62.300 0.064 0.000 1.048 109 V CB -0.489 31.386 31.823 0.086 0.000 0.666 109 V HN 0.184 nan 8.190 nan 0.000 0.456 110 L N 0.123 121.332 121.223 -0.023 0.000 2.012 110 L HA -0.134 4.207 4.340 0.001 0.000 0.210 110 L C 2.376 179.203 176.870 -0.072 0.000 1.073 110 L CA 1.956 56.751 54.840 -0.075 0.000 0.748 110 L CB -0.583 41.392 42.059 -0.141 0.000 0.891 110 L HN 0.131 nan 8.230 nan 0.000 0.431 111 V N -1.076 118.838 119.914 0.000 0.000 2.332 111 V HA -0.369 3.752 4.120 0.001 0.000 0.248 111 V C 2.659 178.700 176.094 -0.087 0.000 1.055 111 V CA 1.914 64.225 62.300 0.019 0.000 1.038 111 V CB -0.898 31.041 31.823 0.194 0.000 0.651 111 V HN 0.660 nan 8.190 nan 0.000 0.450 112 C N -0.688 118.600 119.300 -0.020 0.000 2.413 112 C HA -0.123 4.337 4.460 0.001 0.000 0.276 112 C C 2.756 177.709 174.990 -0.063 0.000 1.248 112 C CA 0.937 59.942 59.018 -0.022 0.000 1.742 112 C CB -0.900 26.841 27.740 0.001 0.000 2.017 112 C HN 0.448 nan 8.230 nan 0.000 0.481 113 V N 0.964 120.833 119.914 -0.076 0.000 2.343 113 V HA -0.224 3.897 4.120 0.001 0.000 0.247 113 V C 2.347 178.376 176.094 -0.108 0.000 1.051 113 V CA 1.872 64.142 62.300 -0.050 0.000 1.036 113 V CB -0.625 31.144 31.823 -0.089 0.000 0.654 113 V HN 0.556 nan 8.190 nan 0.000 0.451 114 L N 0.005 121.054 121.223 -0.292 0.000 2.046 114 L HA -0.175 4.165 4.340 0.001 0.000 0.208 114 L C 2.752 179.326 176.870 -0.493 0.000 1.077 114 L CA 1.586 56.185 54.840 -0.401 0.000 0.747 114 L CB -0.869 40.738 42.059 -0.755 0.000 0.896 114 L HN 0.372 nan 8.230 nan 0.000 0.432 115 A N -0.908 121.496 122.820 -0.693 0.000 1.877 115 A HA -0.287 4.033 4.320 0.001 0.000 0.216 115 A C 2.286 179.859 177.584 -0.020 0.000 1.186 115 A CA 1.800 53.644 52.037 -0.323 0.000 0.620 115 A CB -1.000 17.974 19.000 -0.043 0.000 0.822 115 A HN 0.524 nan 8.150 nan 0.000 0.443 116 H N -1.881 117.131 119.070 -0.097 0.000 2.353 116 H HA -0.178 4.378 4.556 0.001 0.000 0.300 116 H C 2.122 177.379 175.328 -0.118 0.000 1.090 116 H CA 2.019 58.028 56.048 -0.065 0.000 1.327 116 H CB -0.011 29.724 29.762 -0.045 0.000 1.383 116 H HN 0.638 nan 8.280 nan 0.000 0.508 117 H N -0.933 117.939 119.070 -0.329 0.000 2.389 117 H HA -0.069 4.487 4.556 0.001 0.000 0.299 117 H C 1.471 176.378 175.328 -0.702 0.000 1.081 117 H CA 1.859 57.554 56.048 -0.589 0.000 1.345 117 H CB -0.054 29.237 29.762 -0.785 0.000 1.393 117 H HN 0.300 nan 8.280 nan 0.000 0.520 118 F N -0.887 119.037 119.950 -0.043 0.000 2.746 118 F HA 0.227 4.754 4.527 0.001 0.000 0.297 118 F C 1.951 177.765 175.800 0.023 0.000 1.113 118 F CA 0.554 58.554 58.000 0.000 0.000 1.367 118 F CB -0.030 39.003 39.000 0.056 0.000 1.111 118 F HN 0.311 nan 8.300 nan 0.000 0.590 119 G N 1.875 110.751 108.800 0.128 0.000 2.611 119 G HA2 -0.481 3.480 3.960 0.001 0.000 0.301 119 G HA3 -0.481 3.480 3.960 0.001 0.000 0.301 119 G C 1.334 176.346 174.900 0.186 0.000 1.233 119 G CA 0.800 45.964 45.100 0.108 0.000 0.993 119 G HN 0.463 nan 8.290 nan 0.000 0.553 120 K N 0.992 121.470 120.400 0.130 0.000 2.286 120 K HA -0.060 4.261 4.320 0.001 0.000 0.203 120 K C 1.973 178.657 176.600 0.139 0.000 1.045 120 K CA 2.360 58.718 56.287 0.118 0.000 0.935 120 K CB -0.303 32.242 32.500 0.076 0.000 0.737 120 K HN 0.708 nan 8.250 nan 0.000 0.460 121 E N 0.185 120.495 120.200 0.183 0.000 2.347 121 E HA -0.114 4.237 4.350 0.001 0.000 0.196 121 E C 0.082 176.795 176.600 0.189 0.000 1.008 121 E CA 0.259 56.759 56.400 0.167 0.000 0.852 121 E CB -0.127 29.685 29.700 0.187 0.000 0.783 121 E HN 0.265 nan 8.360 nan 0.000 0.505 122 F N 3.522 123.524 119.950 0.088 0.000 2.626 122 F HA 0.068 4.596 4.527 0.001 0.000 0.353 122 F C 0.538 176.374 175.800 0.060 0.000 1.230 122 F CA -0.660 57.378 58.000 0.063 0.000 1.298 122 F CB -0.456 38.605 39.000 0.103 0.000 1.670 122 F HN -0.187 nan 8.300 nan 0.000 0.633 123 T N 1.629 116.112 114.554 -0.118 0.000 2.766 123 T HA 0.186 4.537 4.350 0.001 0.000 0.295 123 T C -1.559 173.026 174.700 -0.192 0.000 1.024 123 T CA -1.350 60.690 62.100 -0.100 0.000 1.018 123 T CB 0.914 69.748 68.868 -0.058 0.000 1.002 123 T HN 0.170 nan 8.240 nan 0.000 0.532 124 P HA -0.027 nan 4.420 nan 0.000 0.216 124 P C -1.470 175.763 177.300 -0.111 0.000 1.153 124 P CA 1.311 64.358 63.100 -0.089 0.000 0.858 124 P CB -1.155 30.526 31.700 -0.032 0.000 0.789 125 P HA -0.064 nan 4.420 nan 0.000 0.217 125 P C 1.601 178.832 177.300 -0.114 0.000 1.151 125 P CA 0.914 63.966 63.100 -0.081 0.000 0.828 125 P CB -0.428 31.238 31.700 -0.056 0.000 0.788 126 V N 0.259 120.068 119.914 -0.174 0.000 2.358 126 V HA -0.262 3.858 4.120 0.001 0.000 0.246 126 V C 2.795 178.716 176.094 -0.289 0.000 1.047 126 V CA 1.907 64.096 62.300 -0.185 0.000 1.035 126 V CB -1.296 30.398 31.823 -0.214 0.000 0.658 126 V HN 0.174 nan 8.190 nan 0.000 0.452 127 Q N 0.321 119.759 119.800 -0.603 0.000 2.045 127 Q HA -0.274 4.066 4.340 0.001 0.000 0.206 127 Q C 2.263 178.241 176.000 -0.037 0.000 0.991 127 Q CA 2.414 57.956 55.803 -0.434 0.000 0.851 127 Q CB -0.366 28.198 28.738 -0.290 0.000 0.911 127 Q HN 0.603 nan 8.270 nan 0.000 0.418 128 A N 0.769 123.558 122.820 -0.051 0.000 1.917 128 A HA -0.199 4.121 4.320 0.001 0.000 0.219 128 A C 2.291 179.879 177.584 0.006 0.000 1.182 128 A CA 2.011 54.046 52.037 -0.004 0.000 0.633 128 A CB -1.083 17.905 19.000 -0.020 0.000 0.819 128 A HN 0.620 nan 8.150 nan 0.000 0.448 129 A N -1.626 121.183 122.820 -0.018 0.000 1.873 129 A HA -0.073 4.248 4.320 0.001 0.000 0.215 129 A C 2.096 179.634 177.584 -0.077 0.000 1.186 129 A CA 1.535 53.528 52.037 -0.073 0.000 0.616 129 A CB -0.828 18.103 19.000 -0.115 0.000 0.823 129 A HN 0.574 nan 8.150 nan 0.000 0.442 130 Y N 0.298 120.620 120.300 0.036 0.000 2.274 130 Y HA -0.206 4.345 4.550 0.001 0.000 0.290 130 Y C 2.852 178.824 175.900 0.121 0.000 1.145 130 Y CA 1.688 59.867 58.100 0.132 0.000 1.203 130 Y CB -0.031 38.604 38.460 0.292 0.000 0.984 130 Y HN 0.330 nan 8.280 nan 0.000 0.533 131 Q N 0.444 120.375 119.800 0.218 0.000 2.084 131 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 131 Q C 2.041 178.094 176.000 0.089 0.000 0.978 131 Q CA 1.387 57.280 55.803 0.151 0.000 0.844 131 Q CB -0.274 28.532 28.738 0.113 0.000 0.898 131 Q HN 0.516 nan 8.270 nan 0.000 0.426 132 K N 0.011 120.436 120.400 0.041 0.000 2.057 132 K HA -0.082 4.238 4.320 0.001 0.000 0.207 132 K C 2.235 178.829 176.600 -0.010 0.000 1.049 132 K CA 1.153 57.442 56.287 0.004 0.000 0.931 132 K CB -0.059 32.423 32.500 -0.030 0.000 0.714 132 K HN -0.008 nan 8.250 nan 0.000 0.440 133 V N 1.486 121.382 119.914 -0.030 0.000 2.261 133 V HA -0.229 3.892 4.120 0.001 0.000 0.246 133 V C 2.420 178.539 176.094 0.041 0.000 1.047 133 V CA 1.970 64.236 62.300 -0.056 0.000 1.015 133 V CB -0.558 31.175 31.823 -0.151 0.000 0.642 133 V HN 0.258 nan 8.190 nan 0.000 0.446 134 V N -0.640 119.364 119.914 0.152 0.000 2.490 134 V HA -0.122 3.998 4.120 0.001 0.000 0.250 134 V C 2.394 178.541 176.094 0.088 0.000 1.061 134 V CA 1.942 64.354 62.300 0.187 0.000 1.064 134 V CB -1.225 30.723 31.823 0.209 0.000 0.670 134 V HN 0.384 nan 8.190 nan 0.000 0.461 135 A N 1.251 124.107 122.820 0.060 0.000 1.929 135 A HA 0.152 4.473 4.320 0.001 0.000 0.216 135 A C 2.387 179.972 177.584 0.001 0.000 1.176 135 A CA 1.648 53.705 52.037 0.033 0.000 0.628 135 A CB -1.420 17.600 19.000 0.033 0.000 0.816 135 A HN 0.685 nan 8.150 nan 0.000 0.444 136 G N -0.368 108.424 108.800 -0.014 0.000 2.421 136 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 136 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 136 G C 1.511 176.359 174.900 -0.086 0.000 1.171 136 G CA 1.314 46.388 45.100 -0.043 0.000 0.775 136 G HN 0.301 nan 8.290 nan 0.000 0.543 137 V N 1.569 121.408 119.914 -0.125 0.000 2.343 137 V HA -0.116 4.004 4.120 0.001 0.000 0.247 137 V C 3.335 179.243 176.094 -0.310 0.000 1.051 137 V CA 1.998 64.120 62.300 -0.298 0.000 1.036 137 V CB -0.875 30.783 31.823 -0.275 0.000 0.654 137 V HN 0.478 nan 8.190 nan 0.000 0.451 138 A N 0.049 122.786 122.820 -0.140 0.000 1.902 138 A HA -0.248 4.072 4.320 0.001 0.000 0.217 138 A C 2.126 179.686 177.584 -0.040 0.000 1.181 138 A CA 2.088 54.089 52.037 -0.060 0.000 0.623 138 A CB -0.708 18.331 19.000 0.065 0.000 0.818 138 A HN 0.640 nan 8.150 nan 0.000 0.443 139 N N 0.035 118.713 118.700 -0.036 0.000 2.142 139 N HA -0.122 4.618 4.740 0.001 0.000 0.186 139 N C 2.045 177.558 175.510 0.004 0.000 1.023 139 N CA 1.266 54.316 53.050 -0.001 0.000 0.852 139 N CB -0.251 38.234 38.487 -0.003 0.000 0.998 139 N HN 0.479 nan 8.380 nan 0.000 0.424 140 A N 1.507 124.291 122.820 -0.061 0.000 1.933 140 A HA -0.071 4.249 4.320 0.001 0.000 0.218 140 A C 2.241 179.825 177.584 0.001 0.000 1.175 140 A CA 0.993 53.015 52.037 -0.024 0.000 0.628 140 A CB -0.643 18.355 19.000 -0.002 0.000 0.814 140 A HN 0.184 nan 8.150 nan 0.000 0.444 141 L N -1.240 119.860 121.223 -0.206 0.000 2.291 141 L HA -0.058 4.282 4.340 0.001 0.000 0.214 141 L C 2.709 179.621 176.870 0.070 0.000 1.120 141 L CA 0.777 55.445 54.840 -0.286 0.000 0.799 141 L CB -0.201 41.232 42.059 -1.043 0.000 0.925 141 L HN 0.428 nan 8.230 nan 0.000 0.446 142 A N -1.936 120.952 122.820 0.113 0.000 2.195 142 A HA -0.118 4.203 4.320 0.001 0.000 0.210 142 A C 2.076 179.816 177.584 0.260 0.000 1.165 142 A CA 0.144 52.237 52.037 0.093 0.000 0.806 142 A CB -0.700 18.288 19.000 -0.019 0.000 0.847 142 A HN 0.427 nan 8.150 nan 0.000 0.482 143 H N 0.679 119.846 119.070 0.163 0.000 2.353 143 H HA -0.105 4.451 4.556 0.001 0.000 0.298 143 H C 0.676 176.121 175.328 0.196 0.000 1.103 143 H CA 1.655 57.791 56.048 0.146 0.000 1.293 143 H CB 0.225 30.046 29.762 0.099 0.000 1.372 143 H HN 0.221 nan 8.280 nan 0.000 0.501 144 K N 0.610 121.081 120.400 0.119 0.000 2.417 144 K HA 0.012 4.333 4.320 0.001 0.000 0.196 144 K C -0.434 176.290 176.600 0.207 0.000 1.023 144 K CA -0.193 56.122 56.287 0.046 0.000 1.122 144 K CB -0.198 32.346 32.500 0.074 0.000 0.850 144 K HN 0.227 nan 8.250 nan 0.000 0.521 145 Y N 1.972 122.331 120.300 0.099 0.000 2.497 145 Y HA 0.005 4.555 4.550 0.001 0.000 0.334 145 Y C 1.158 177.136 175.900 0.130 0.000 1.199 145 Y CA 0.118 58.278 58.100 0.100 0.000 1.425 145 Y CB 0.312 38.813 38.460 0.069 0.000 1.291 145 Y HN 0.302 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.136 119.070 0.110 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496